tert-butyl 2-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyl]benzoate

C22H26BrNO5 — CID 168944888

IUPACtert-butyl 2-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyl]benzoate
SMILESCOc1cc(CCNC(=O)c2ccccc2C(=O)OC(C)(C)C)c(OC)cc1Br
InChIInChI=1S/C22H26BrNO5/c1-22(2,3)29-21(26)16-9-7-6-8-15(16)20(25)24-11-10-14-12-19(28-5)17(23)13-18(14)27-4/h6-9,12-13H,10-11H2,1-5H3,(H,24,25)
InChIKeyPHNFYPRHHIRHCD-UHFFFAOYSA-N
MW464.36 g/mol
LogP4.39
Rot. Bonds7

About tert-butyl 2-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyl]benzoate

tert-butyl 2-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyl]benzoate (PubChem CID 168944888) has the molecular formula C22H26BrNO5 and a molecular weight of 464.36 g/mol. Its IUPAC name is tert-butyl 2-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyl]benzoate
PubChem CID168944888
Molecular FormulaC22H26BrNO5
Molecular Weight464.36 g/mol
Exact Mass463.10
IUPAC Nametert-butyl 2-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyl]benzoate
SMILESCOc1cc(CCNC(=O)c2ccccc2C(=O)OC(C)(C)C)c(OC)cc1Br
InChIInChI=1S/C22H26BrNO5/c1-22(2,3)29-21(26)16-9-7-6-8-15(16)20(25)24-11-10-14-12-19(28-5)17(23)13-18(14)27-4/h6-9,12-13H,10-11H2,1-5H3,(H,24,25)
InChIKeyPHNFYPRHHIRHCD-UHFFFAOYSA-N
XLogP4.39
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
CID 14566888
3-acetamido-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 168944808
2,4-dibromo-N-[2-(2-methoxyphenyl)ethyl]benzamide
CID 103882028
tert-butyl N-[5-(4-bromo-2,5-dimethoxyphenyl)-2-methylpentan-2-yl]oxycarbonylcarbamate
CID 176633140
ethylcarbamoyloxymethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate
CID 168944840
N-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-fluorobenzamide
CID 110789797
[4-bromo-2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 2,2-dimethylpropanoate
CID 56640944
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3,5-difluorobenzamide
CID 9247147
N-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-2,2,2-trifluoroacetamide
CID 14566891
N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]-2,2-dimethylpropanamide
CID 168944959
tert-butyl N-[2-(3-bromonaphthalen-2-yl)ethyl]carbamate
CID 142472839
(2S)-2,6-diamino-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]hexanamide
CID 168944871

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyl]benzoate?
The IUPAC name of tert-butyl 2-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyl]benzoate (CID 168944888) is tert-butyl 2-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyl]benzoate.
What is the SMILES notation for tert-butyl 2-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyl]benzoate?
The canonical SMILES for tert-butyl 2-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyl]benzoate is COc1cc(CCNC(=O)c2ccccc2C(=O)OC(C)(C)C)c(OC)cc1Br.
What is the InChIKey of tert-butyl 2-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyl]benzoate?
The InChIKey is PHNFYPRHHIRHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO5/c1-22(2,3)29-21(26)16-9-7-6-8-15(16)20(25)24-11-10-14-12-19(28-5)17(23)13-18(14)27-4/h6-9,12-13H,10-11H2,1-5H3,(H,24,25).
What are the key properties of tert-butyl 2-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyl]benzoate?
tert-butyl 2-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyl]benzoate has a molecular weight of 464.36 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyl]benzoate is sourced from PubChem (CID 168944888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).